细胞核-氧化锌相互作用的综合研究:理论与实验见解

IF 2.8 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER
Niyazi Bulut , Serhat Keser , Alexandre Zanchet , Piotr S. Zuchowski , Tankut Ates , İrfan Kilic , Omer Kaygili
{"title":"细胞核-氧化锌相互作用的综合研究:理论与实验见解","authors":"Niyazi Bulut ,&nbsp;Serhat Keser ,&nbsp;Alexandre Zanchet ,&nbsp;Piotr S. Zuchowski ,&nbsp;Tankut Ates ,&nbsp;İrfan Kilic ,&nbsp;Omer Kaygili","doi":"10.1016/j.physb.2024.416732","DOIUrl":null,"url":null,"abstract":"<div><div>This paper presents a comprehensive investigation of the adsorption of cytosine, a DNA base, on ZnO model clusters, specifically Zn<sub>2</sub>O<sub>2</sub>, Zn<sub>3</sub>O<sub>3</sub>, Zn<sub>4</sub>O<sub>4</sub>, Zn<sub>6</sub>O<sub>6</sub>, Zn<sub>8</sub>O<sub>8</sub> ring (R) and cubic rocksalt. A density functional theory (DFT) method was used to simulate the adsorption of cytosine on ZnO (C/ZnO) clusters. The B3LYP/LanL2DZ method, which includes a correction for the dispersion contribution, was used. The calculated energy gap (Eg) for cytosine showed a strong dependence on the cluster size, highlighting variations corresponding to the dimensions of the clusters. The proposed physisorption mechanism involves the formation of an N...Zn bond between cytosine and the active Zn site on ZnO. In addition, experimental data, including microscopic and spectroscopic evidence, were integrated to further elucidate the interactions between cytosine and ZnO. A composite of C and ZnO was prepared by the wet chemical method and characterised by SEM, XRD and FT-IR analyses. The interaction of cytosine with ZnO nanoparticles was observed by UV–vis spectroscopy. The experimental results were then compared with those obtained from DFT calculations, taking into account the new insights into the cytosine-ZnO interactions. This comparison provided a holistic understanding of the system.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"697 ","pages":"Article 416732"},"PeriodicalIF":2.8000,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A comprehensive study of cytosine-ZnO interactions: Theoretical and experimental insights\",\"authors\":\"Niyazi Bulut ,&nbsp;Serhat Keser ,&nbsp;Alexandre Zanchet ,&nbsp;Piotr S. Zuchowski ,&nbsp;Tankut Ates ,&nbsp;İrfan Kilic ,&nbsp;Omer Kaygili\",\"doi\":\"10.1016/j.physb.2024.416732\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This paper presents a comprehensive investigation of the adsorption of cytosine, a DNA base, on ZnO model clusters, specifically Zn<sub>2</sub>O<sub>2</sub>, Zn<sub>3</sub>O<sub>3</sub>, Zn<sub>4</sub>O<sub>4</sub>, Zn<sub>6</sub>O<sub>6</sub>, Zn<sub>8</sub>O<sub>8</sub> ring (R) and cubic rocksalt. A density functional theory (DFT) method was used to simulate the adsorption of cytosine on ZnO (C/ZnO) clusters. The B3LYP/LanL2DZ method, which includes a correction for the dispersion contribution, was used. The calculated energy gap (Eg) for cytosine showed a strong dependence on the cluster size, highlighting variations corresponding to the dimensions of the clusters. The proposed physisorption mechanism involves the formation of an N...Zn bond between cytosine and the active Zn site on ZnO. In addition, experimental data, including microscopic and spectroscopic evidence, were integrated to further elucidate the interactions between cytosine and ZnO. A composite of C and ZnO was prepared by the wet chemical method and characterised by SEM, XRD and FT-IR analyses. The interaction of cytosine with ZnO nanoparticles was observed by UV–vis spectroscopy. The experimental results were then compared with those obtained from DFT calculations, taking into account the new insights into the cytosine-ZnO interactions. This comparison provided a holistic understanding of the system.</div></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":\"697 \",\"pages\":\"Article 416732\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-11-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624010731\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624010731","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0

摘要

本文全面研究了 DNA 碱基胞嘧啶在 ZnO 模型团簇(特别是 Zn2O2、Zn3O3、Zn4O4、Zn6O6、Zn8O8 环状 (R) 和立方岩盐)上的吸附情况。采用密度泛函理论(DFT)方法模拟了胞嘧啶在氧化锌(C/ZnO)簇上的吸附。使用的是 B3LYP/LanL2DZ 方法,其中包括对分散贡献的修正。计算得出的胞嘧啶能隙(Eg)与团簇尺寸有很大的关系,突出显示了与团簇尺寸相对应的变化。提出的物理吸附机制涉及胞嘧啶与氧化锌上的活性锌位点之间形成 N...Zn 键。此外,还综合了包括显微镜和光谱证据在内的实验数据,进一步阐明了胞嘧啶和氧化锌之间的相互作用。采用湿化学方法制备了胞嘧啶和氧化锌的复合材料,并通过扫描电镜、X射线衍射和傅立叶变换红外分析对其进行了表征。通过紫外可见光谱观察了胞嘧啶与氧化锌纳米粒子的相互作用。然后将实验结果与 DFT 计算结果进行比较,同时考虑到对胞嘧啶-氧化锌相互作用的新认识。这种比较提供了对该系统的整体理解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A comprehensive study of cytosine-ZnO interactions: Theoretical and experimental insights
This paper presents a comprehensive investigation of the adsorption of cytosine, a DNA base, on ZnO model clusters, specifically Zn2O2, Zn3O3, Zn4O4, Zn6O6, Zn8O8 ring (R) and cubic rocksalt. A density functional theory (DFT) method was used to simulate the adsorption of cytosine on ZnO (C/ZnO) clusters. The B3LYP/LanL2DZ method, which includes a correction for the dispersion contribution, was used. The calculated energy gap (Eg) for cytosine showed a strong dependence on the cluster size, highlighting variations corresponding to the dimensions of the clusters. The proposed physisorption mechanism involves the formation of an N...Zn bond between cytosine and the active Zn site on ZnO. In addition, experimental data, including microscopic and spectroscopic evidence, were integrated to further elucidate the interactions between cytosine and ZnO. A composite of C and ZnO was prepared by the wet chemical method and characterised by SEM, XRD and FT-IR analyses. The interaction of cytosine with ZnO nanoparticles was observed by UV–vis spectroscopy. The experimental results were then compared with those obtained from DFT calculations, taking into account the new insights into the cytosine-ZnO interactions. This comparison provided a holistic understanding of the system.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Physica B-condensed Matter
Physica B-condensed Matter 物理-物理:凝聚态物理
CiteScore
4.90
自引率
7.10%
发文量
703
审稿时长
44 days
期刊介绍: Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work. Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas: -Magnetism -Materials physics -Nanostructures and nanomaterials -Optics and optical materials -Quantum materials -Semiconductors -Strongly correlated systems -Superconductivity -Surfaces and interfaces
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信